2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide

C13H21N3OS — CID 112660240

IUPAC2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(C)CCSC)ccc1OC
InChIInChI=1S/C13H21N3OS/c1-16(6-7-18-3)9-10-4-5-12(17-2)11(8-10)13(14)15/h4-5,8H,6-7,9H2,1-3H3,(H3,14,15)
InChIKeyQPEMSHNJDSYXSZ-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.77
Rot. Bonds7

About 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide

2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide (PubChem CID 112660240) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
PubChem CID112660240
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(C)CCSC)ccc1OC
InChIInChI=1S/C13H21N3OS/c1-16(6-7-18-3)9-10-4-5-12(17-2)11(8-10)13(14)15/h4-5,8H,6-7,9H2,1-3H3,(H3,14,15)
InChIKeyQPEMSHNJDSYXSZ-UHFFFAOYSA-N
XLogP1.77
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzenecarboximidamide
CID 81056628
5-[[cyclobutylmethyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65340374
4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106790869
5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide
CID 65339992
2-methoxy-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 65340080
5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
5-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338837
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65339779
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
2-methoxy-5-[[methyl(oxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739228
2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
CID 65338650

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide (CID 112660240) is 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(CN(C)CCSC)ccc1OC.
What is the InChIKey of 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is QPEMSHNJDSYXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16(6-7-18-3)9-10-4-5-12(17-2)11(8-10)13(14)15/h4-5,8H,6-7,9H2,1-3H3,(H3,14,15).
What are the key properties of 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide?
2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 267.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 112660240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).